GENERAL INFO

Title: 000218811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.33687167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0308 -0.0395 1.8867 3.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0562 -110.3989 -111.4221 0.2108 15.7219 -0.2565

JOB |

Energies

Energy Value Units
SCF Done: -1090.33686389 Eh
Zero-point correction 0.328657 Eh
Thermal correction to Energy 0.348814 Eh
Thermal correction to Enthalpy 0.349759 Eh
Thermal correction to Gibbs Free Energy 0.275783 Eh
Sum of electronic and zero-point Energies -1090.008206 Eh
Sum of electronic and thermal Energies -1089.988049 Eh
Sum of electronic and thermal Enthalpies -1089.987105 Eh
Sum of electronic and thermal Free Energies -1090.061081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0372 0.1411 1.8716 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2488 -110.3541 -111.3544 -0.4368 -14.1724 0.3385

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